iterations/neb3_max1_image03_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.03 01:59:28
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 5 2.77 7 2.77 10 2.77 11 2.77 3 2.77 2 2.77 17 2.77 18 2.77
19 2.77
2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 21 2.77 23 2.77
19 2.77
3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 25 2.77 26 2.77
19 2.77
4 0.167 0.917 1.000- 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77
32 2.77
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 24 2.77 18 2.77
20 2.77
6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 8 2.77 5 2.77 29 2.77 32 2.77
24 2.77
7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 1 2.77 13 2.77 6 2.77 18 2.77 25 2.77
29 2.77
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.917 0.917 1.000- 6 2.77 13 2.77 10 2.77 4 2.77 11 2.77 12 2.77 32 2.77 30 2.77
28 2.77
10 0.917 0.667 1.000- 11 2.77 9 2.77 1 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77
20 2.77
11 0.667 0.917 1.000- 10 2.77 15 2.77 1 2.77 2 2.77 13 2.77 9 2.77 21 2.77 17 2.77
30 2.77
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.667 0.167 1.000- 6 2.77 9 2.77 15 2.77 11 2.77 7 2.77 14 2.77 29 2.77 30 2.77
31 2.77
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77
27 2.77
15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 2.77 22 2.77 27 2.77
20 2.77
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 21 2.77 28 2.77 30 2.77
20 2.77 1 2.77 11 2.77 10 2.77
18 0.750 0.500 0.078- 41 2.76 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.77 7 2.77 5 2.77
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 18 2.77 26 2.77 17 2.77 23 2.77 21 2.77
41 2.77 3 2.77 2 2.77 1 2.77
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77
5 2.77 10 2.77 34 2.78 35 2.79
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.77 11 2.77 15 2.77
22 0.250 0.250 0.078- 39 2.77 20 2.77 33 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77
16 2.77 8 2.77 15 2.77 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 4 2.77 2 2.77 8 2.77
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.77 5 2.77 6 2.77 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.77 7 2.77 14 2.77
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.77 4 2.77 12 2.77
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77
12 2.77 14 2.77 34 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 32 2.77 30 2.77
12 2.77 10 2.77 9 2.77 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 30 2.77 32 2.77 31 2.77 24 2.77 18 2.77 25 2.77
48 2.77 13 2.77 6 2.77 7 2.77
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 31 2.77 21 2.77 28 2.77
17 2.77 13 2.77 9 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 30 2.77 25 2.77 29 2.77
14 2.77 15 2.77 13 2.77 33 2.78
32 0.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 28 2.77 26 2.77 23 2.77
24 2.77 9 2.77 6 2.77 4 2.77
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.78 27 2.78 43 2.78 31 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.81
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 62 2.81 60 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78
42 2.78 49 2.78 53 2.80 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.82
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.81
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.80 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.80 55 2.80 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.81 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.80 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.80 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.82
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.509 0.319- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.391 0.441 0.338- 66 0.98 65 0.98
70 0.170 0.422 0.314- 68 0.98 67 1.00
71 0.532 0.465 0.404-
72 0.282 0.596 0.431-
73 0.398 0.473 0.409-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666709400 0.666689960 0.999960670
0.416700460 0.916698640 0.999961760
0.416703480 0.666687160 0.999963740
0.166709310 0.916687810 0.999966080
0.916691960 0.416688790 0.999946050
0.916692690 0.166673460 0.999956900
0.666697840 0.416699610 0.999963070
0.166704240 0.166677820 0.999948670
0.916698870 0.916709440 0.999961240
0.916696540 0.666712350 0.999950460
0.666703770 0.916692000 0.999960430
0.166702020 0.666703830 0.999957100
0.666722200 0.166682830 0.999959940
0.416718310 0.416690120 0.999956100
0.416722990 0.166684780 0.999950320
0.166710090 0.416694890 0.999946420
0.750025110 0.750014100 0.077956260
0.750021030 0.500043420 0.077956260
0.500031750 0.750019890 0.077960320
0.000076670 0.499993130 0.077967550
0.500024200 0.000021650 0.077954600
0.249997880 0.250068830 0.077963770
0.250041330 0.000018140 0.077955690
0.000048500 0.250040650 0.077958610
0.500022690 0.500047840 0.077959330
0.250049400 0.750016680 0.077957220
0.250003330 0.499999510 0.077971880
0.000051300 0.749981980 0.077964310
0.750049020 0.249988950 0.077955050
0.750043430 0.000036980 0.077958060
0.500002390 0.250035880 0.077962140
0.000004600 0.000031210 0.077960110
0.332614500 0.333099680 0.156065310
0.084220350 0.582029370 0.156267380
0.084479590 0.333493100 0.156537800
0.833642660 0.582923040 0.155639060
0.584127960 0.082946250 0.155420700
0.584035000 0.832796920 0.155569680
0.333972510 0.082394250 0.155551590
0.834062450 0.832906640 0.155394050
0.583905880 0.582564120 0.155690540
0.584564930 0.332168180 0.155214120
0.333821770 0.583267420 0.155440600
0.834208460 0.332575980 0.155408970
0.333719480 0.832776220 0.155620180
0.083510670 0.083050010 0.155394060
0.083310820 0.833204850 0.155320540
0.833894750 0.082757320 0.155790420
0.420020280 0.415160080 0.233460160
0.419753030 0.162983090 0.234501090
0.167909540 0.414668780 0.236971770
0.668224960 0.165057540 0.235210110
0.167724980 0.667495300 0.234448780
0.917597390 0.915586230 0.234983260
0.915826630 0.667083170 0.234737340
0.667971250 0.915240350 0.234884540
0.167978660 0.163106950 0.234585680
0.915566590 0.415650950 0.234733610
0.917597350 0.165335760 0.234961200
0.668055790 0.415348130 0.235043040
0.418089390 0.914687130 0.234924660
0.417975540 0.665636360 0.235332980
0.167713110 0.915298090 0.234864770
0.667248190 0.665610820 0.235013040
0.474509250 0.352373680 0.330974300
0.395814180 0.509072570 0.318555270
0.251763060 0.431000830 0.323325950
0.086073080 0.510477470 0.320835660
0.390814210 0.440908510 0.338471030
0.169805420 0.421686570 0.313801330
0.532292950 0.465042170 0.403659310
0.282086090 0.596007540 0.431256550
0.397884750 0.473415610 0.409250840
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66670940 0.66668996 0.99996067
0.41670046 0.91669864 0.99996176
0.41670348 0.66668716 0.99996374
0.16670931 0.91668781 0.99996608
0.91669196 0.41668879 0.99994605
0.91669269 0.16667346 0.99995690
0.66669784 0.41669961 0.99996307
0.16670424 0.16667782 0.99994867
0.91669887 0.91670944 0.99996124
0.91669654 0.66671235 0.99995046
0.66670377 0.91669200 0.99996043
0.16670202 0.66670383 0.99995710
0.66672220 0.16668283 0.99995994
0.41671831 0.41669012 0.99995610
0.41672299 0.16668478 0.99995032
0.16671009 0.41669489 0.99994642
0.75002511 0.75001410 0.07795626
0.75002103 0.50004342 0.07795626
0.50003175 0.75001989 0.07796032
0.00007667 0.49999313 0.07796755
0.50002420 0.00002165 0.07795460
0.24999788 0.25006883 0.07796377
0.25004133 0.00001814 0.07795569
0.00004850 0.25004065 0.07795861
0.50002269 0.50004784 0.07795933
0.25004940 0.75001668 0.07795722
0.25000333 0.49999951 0.07797188
0.00005130 0.74998198 0.07796431
0.75004902 0.24998895 0.07795505
0.75004343 0.00003698 0.07795806
0.50000239 0.25003588 0.07796214
0.00000460 0.00003121 0.07796011
0.33261450 0.33309968 0.15606531
0.08422035 0.58202937 0.15626738
0.08447959 0.33349310 0.15653780
0.83364266 0.58292304 0.15563906
0.58412796 0.08294625 0.15542070
0.58403500 0.83279692 0.15556968
0.33397251 0.08239425 0.15555159
0.83406245 0.83290664 0.15539405
0.58390588 0.58256412 0.15569054
0.58456493 0.33216818 0.15521412
0.33382177 0.58326742 0.15544060
0.83420846 0.33257598 0.15540897
0.33371948 0.83277622 0.15562018
0.08351067 0.08305001 0.15539406
0.08331082 0.83320485 0.15532054
0.83389475 0.08275732 0.15579042
0.42002028 0.41516008 0.23346016
0.41975303 0.16298309 0.23450109
0.16790954 0.41466878 0.23697177
0.66822496 0.16505754 0.23521011
0.16772498 0.66749530 0.23444878
0.91759739 0.91558623 0.23498326
0.91582663 0.66708317 0.23473734
0.66797125 0.91524035 0.23488454
0.16797866 0.16310695 0.23458568
0.91556659 0.41565095 0.23473361
0.91759735 0.16533576 0.23496120
0.66805579 0.41534813 0.23504304
0.41808939 0.91468713 0.23492466
0.41797554 0.66563636 0.23533298
0.16771311 0.91529809 0.23486477
0.66724819 0.66561082 0.23501304
0.47450925 0.35237368 0.33097430
0.39581418 0.50907257 0.31855527
0.25176306 0.43100083 0.32332595
0.08607308 0.51047747 0.32083566
0.39081421 0.44090851 0.33847103
0.16980542 0.42168657 0.31380133
0.53229295 0.46504217 0.40365931
0.28208609 0.59600754 0.43125655
0.39788475 0.47341561 0.40925084
position of ions in cartesian coordinates (Angst):
11.08750290 6.40124835 29.05126738
9.70158940 8.80171596 29.05129905
8.31569675 6.40122147 29.05135657
6.92990249 8.80161197 29.05142455
12.47316556 4.00085286 29.05084263
11.08722617 1.60032140 29.05115785
9.70156573 4.00095674 29.05133710
2.77220340 1.60036326 29.05091875
15.24508164 8.80181965 29.05128394
13.85920944 6.40146333 29.05097075
12.47331429 8.80165220 29.05126041
5.54404797 6.40138153 29.05116366
8.31588029 1.60041137 29.05124617
6.93001507 4.00086563 29.05113461
5.54417486 1.60043009 29.05096669
4.15822538 4.00091142 29.05085338
12.47311905 7.20128817 2.26481723
11.08737385 4.80118542 2.26481723
9.70149976 7.20134376 2.26493518
2.77253695 4.80070256 2.26514523
5.54383831 0.00020787 2.26476900
4.15794555 2.40104514 2.26503541
2.77228378 0.00017417 2.26480067
1.38662556 2.40077456 2.26488550
8.31569176 4.80122786 2.26490642
6.92995266 7.20131294 2.26484512
5.54348420 4.80076382 2.26527103
4.15805637 7.20097977 2.26505110
9.70151972 2.40027817 2.26478207
8.31586149 0.00035506 2.26486952
6.92953789 2.40072877 2.26498806
0.00022401 0.00029966 2.26492908
5.53418512 3.19826892 4.53407337
4.16019331 5.58837656 4.53994399
2.78531909 3.20204636 4.54780035
12.47391752 5.59695717 4.52168978
6.93597666 0.79641149 4.51534590
11.09170572 7.99613048 4.51967413
4.15946822 0.79111144 4.51914857
13.86434328 7.99718396 4.51457165
9.70312117 5.59351098 4.52318540
8.32237061 3.18932509 4.50934425
6.93436236 5.60026374 4.51592404
11.09240408 3.19324059 4.51500512
8.31636784 7.99593173 4.52114128
1.38625802 0.79740775 4.51457194
5.54248816 8.00004724 4.51243601
9.70406876 0.79459747 4.52608716
6.95814198 3.98617489 6.78258029
5.55724847 1.56488818 6.81282181
4.16029193 3.98145765 6.88460102
8.32353152 1.58480609 6.83342055
5.55977690 6.40898085 6.81130208
15.24881698 8.79103511 6.82683002
13.85162045 6.40502377 6.81968545
12.47931956 8.78771413 6.82396196
2.76653783 1.56607742 6.81527936
12.45493548 3.99088800 6.81957708
11.08984057 1.58747743 6.82618912
9.70912932 3.98798046 6.82856677
9.70583762 8.78240237 6.82512754
8.32397489 6.39113217 6.83699022
6.93332767 8.78826852 6.82338759
11.08749425 6.39088695 6.82769520
7.21420248 3.38332894 9.61560107
7.21037057 4.88787914 9.25479831
5.18050342 4.13827044 9.39339807
3.78408996 4.90136834 9.32104914
6.77707234 4.23339939 9.83339914
4.22021413 4.04883923 9.11668490
8.47941672 4.46511963 11.72727578
6.43139827 5.72258848 12.52904211
7.03566419 4.54551752 11.88972320
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4765 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4222198E+04 (-0.2538687E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.476455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792613
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400533.09709630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41528345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00085920
eigenvalues EBANDS = 2458.62286670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.19829319 eV
energy without entropy = 4222.19743399 energy(sigma->0) = 4222.19800679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4326690E+04 (-0.3930213E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.476455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792613
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400533.09709630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41528345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00219221
eigenvalues EBANDS = -1868.06392323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.49154815 eV
energy without entropy = -104.48935594 energy(sigma->0) = -104.49081742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3215276E+03 (-0.3010458E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.476455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792613
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400533.09709630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41528345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01409948
eigenvalues EBANDS = -2189.60784080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.01917403 eV
energy without entropy = -426.03327351 energy(sigma->0) = -426.02387386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8504473E+01 (-0.8357490E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.476455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792613
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400533.09709630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41528345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01208848
eigenvalues EBANDS = -2198.11030313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52364736 eV
energy without entropy = -434.53573584 energy(sigma->0) = -434.52767686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2889767E+00 (-0.2882430E+00)
number of electron 674.0000015 magnetization 69.8730484
augmentation part 188.4437973 magnetization 53.7620033
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.476455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10097E+02 rms(broyden)= 0.10097E+02
rms(prec ) = 0.10168E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792613
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400533.09709630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41528345
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01217255
eigenvalues EBANDS = -2198.39936393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81262409 eV
energy without entropy = -434.82479664 energy(sigma->0) = -434.81668161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9678
total energy-change (2. order) : 0.4744025E+02 (-0.1072206E+02)
number of electron 674.0000016 magnetization 67.0288373
augmentation part 199.4162772 magnetization 51.2566342
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.823832 electrons x Angstroem
Tr[quadrupol] -14390.160493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019856 eV
added-field ion interaction 17.390367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72574E+01 rms(broyden)= 0.72568E+01
rms(prec ) = 0.77901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.02269184
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399703.94846256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.09344744
PAW double counting = 52177.56996635 -50469.67806249
entropy T*S EENTRO = 0.01139993
eigenvalues EBANDS = -2913.19988654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.37237572 eV
energy without entropy = -387.38377564 energy(sigma->0) = -387.37617569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.4493100E+03 (-0.4792646E+02)
number of electron 674.0000014 magnetization 65.4566641
augmentation part 180.7483328 magnetization 44.5597751
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -6.801841 electrons x Angstroem
Tr[quadrupol] -14395.163340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.353510 eV
added-field ion interaction -387.111470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15355E+02 rms(broyden)= 0.15355E+02
rms(prec ) = 0.20693E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6107
1.0737 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 965.18720137
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400544.18199802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99722517
PAW double counting = 56132.58896107 -54458.34467534
entropy T*S EENTRO = 0.01349045
eigenvalues EBANDS = -2075.69913180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -836.68239677 eV
energy without entropy = -836.69588722 energy(sigma->0) = -836.68689359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10017
total energy-change (2. order) : 0.3379372E+03 (-0.1229142E+02)
number of electron 674.0000015 magnetization 62.6657636
augmentation part 195.6811250 magnetization 50.4790926
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.441969 electrons x Angstroem
Tr[quadrupol] -14404.682944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174457 eV
added-field ion interaction 117.121331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92363E+01 rms(broyden)= 0.92360E+01
rms(prec ) = 0.10388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6323
1.4079 0.3326 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1470.59905529
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400238.69091243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.64999421
PAW double counting = 58147.98405735 -56499.18413607
entropy T*S EENTRO = -0.01002844
eigenvalues EBANDS = -2522.84979793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.74523771 eV
energy without entropy = -498.73520927 energy(sigma->0) = -498.74189490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.8606657E+02 (-0.6654516E+01)
number of electron 674.0000015 magnetization 60.3095697
augmentation part 200.6644101 magnetization 48.2451956
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.051745 electrons x Angstroem
Tr[quadrupol] -14380.847731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -1.709856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56264E+01 rms(broyden)= 0.56263E+01
rms(prec ) = 0.73604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
1.6708 0.6334 0.3853 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94224621
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399598.07091337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13622385
PAW double counting = 60850.92326309 -59231.66175500
entropy T*S EENTRO = 0.00292379
eigenvalues EBANDS = -2933.70719099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67867210 eV
energy without entropy = -412.68159589 energy(sigma->0) = -412.67964669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1065306E+02 (-0.4456547E+01)
number of electron 674.0000015 magnetization 58.5858178
augmentation part 199.6095030 magnetization 44.4958683
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.613502 electrons x Angstroem
Tr[quadrupol] -14410.633344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.199827 eV
added-field ion interaction -62.966461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48311E+01 rms(broyden)= 0.48307E+01
rms(prec ) = 0.69048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6819
1.8203 0.6475 0.4649 0.3515 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.48589307
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400284.39904445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01355572
PAW double counting = 61266.15592292 -59638.87696881
entropy T*S EENTRO = -0.00322070
eigenvalues EBANDS = -2183.15827623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.02560817 eV
energy without entropy = -402.02238747 energy(sigma->0) = -402.02453461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.2137672E+02 (-0.2315012E+01)
number of electron 674.0000016 magnetization 56.9829587
augmentation part 199.3609780 magnetization 39.4576771
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.345571 electrons x Angstroem
Tr[quadrupol] -14423.704773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052969 eV
added-field ion interaction -52.491992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39998E+01 rms(broyden)= 0.39996E+01
rms(prec ) = 0.48193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
2.0898 0.6611 0.4192 0.4192 0.1266 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.10721975
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400563.40182620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.26950004
PAW double counting = 61795.76370603 -60169.88500682
entropy T*S EENTRO = -0.00609204
eigenvalues EBANDS = -1895.25291447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.64888340 eV
energy without entropy = -380.64279136 energy(sigma->0) = -380.64685272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) : 0.8237376E+01 (-0.7163408E+00)
number of electron 674.0000016 magnetization 55.8719865
augmentation part 200.4509253 magnetization 39.3477778
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.491271 electrons x Angstroem
Tr[quadrupol] -14415.027039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007061 eV
added-field ion interaction -23.562283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24359E+01 rms(broyden)= 0.24351E+01
rms(prec ) = 0.29955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6370
2.0851 0.5381 0.5381 0.4558 0.4558 0.1260 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.08283714
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400354.88762482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74209986
PAW double counting = 62552.23797910 -60935.15693570
entropy T*S EENTRO = -0.00005344
eigenvalues EBANDS = -2113.18633984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.41150738 eV
energy without entropy = -372.41145394 energy(sigma->0) = -372.41148956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.1108689E+01 (-0.3668307E+00)
number of electron 674.0000016 magnetization 55.1556853
augmentation part 200.7978733 magnetization 39.1662312
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.028802 electrons x Angstroem
Tr[quadrupol] -14408.206414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.123580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19432E+01 rms(broyden)= 0.19432E+01
rms(prec ) = 0.23126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6050
2.0808 0.5797 0.5797 0.4621 0.4621 0.1261 0.3196 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77573634
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400188.40183881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78813983
PAW double counting = 62483.41796399 -60866.80549537
entropy T*S EENTRO = -0.00535866
eigenvalues EBANDS = -2303.04587443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.52019679 eV
energy without entropy = -373.51483814 energy(sigma->0) = -373.51841057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) :-0.1709435E+00 (-0.1278240E+00)
number of electron 674.0000016 magnetization 53.5128747
augmentation part 200.8715997 magnetization 37.4815507
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.197237 electrons x Angstroem
Tr[quadrupol] -14404.227781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001138 eV
added-field ion interaction 6.517440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12483E+01 rms(broyden)= 0.12482E+01
rms(prec ) = 0.13468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
2.0876 0.8515 0.8515 0.4564 0.4564 0.4578 0.1261 0.2555 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.16848294
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400108.34189154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16178832
PAW double counting = 62450.65079731 -60833.87702724
entropy T*S EENTRO = -0.01174120
eigenvalues EBANDS = -2387.19807920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.69114030 eV
energy without entropy = -373.67939910 energy(sigma->0) = -373.68722657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.5624519E+01 (-0.1497805E+00)
number of electron 674.0000016 magnetization 51.1179231
augmentation part 201.0563316 magnetization 35.3282666
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.509369 electrons x Angstroem
Tr[quadrupol] -14398.077938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007591 eV
added-field ion interaction 28.989599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12532E+01 rms(broyden)= 0.12531E+01
rms(prec ) = 0.14081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6558
2.0574 1.0712 1.0712 0.5186 0.5186 0.3657 0.3657 0.1261 0.2506 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.63418923
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399980.10373701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18834312
PAW double counting = 62463.22929099 -60846.46721525
entropy T*S EENTRO = -0.00447287
eigenvalues EBANDS = -2539.54858825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.31565974 eV
energy without entropy = -379.31118687 energy(sigma->0) = -379.31416878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.5402345E+01 (-0.1636128E+00)
number of electron 674.0000016 magnetization 48.5069747
augmentation part 200.9934173 magnetization 33.3243454
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.857293 electrons x Angstroem
Tr[quadrupol] -14394.849431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021501 eV
added-field ion interaction 61.580125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13089E+01 rms(broyden)= 0.13089E+01
rms(prec ) = 0.15793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
1.7502 1.4285 1.1189 0.6402 0.6402 0.4331 0.4331 0.1261 0.2717 0.2717
0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.21080500
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399906.19615292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18576162
PAW double counting = 62451.32327654 -60833.16195421
entropy T*S EENTRO = -0.01726802
eigenvalues EBANDS = -2649.81900349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.71800517 eV
energy without entropy = -384.70073714 energy(sigma->0) = -384.71224916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11022
total energy-change (2. order) :-0.4591292E+01 (-0.1802708E+00)
number of electron 674.0000016 magnetization 47.7663716
augmentation part 201.0919074 magnetization 33.4885318
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.074019 electrons x Angstroem
Tr[quadrupol] -14394.668717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033747 eV
added-field ion interaction 80.352233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13090E+01 rms(broyden)= 0.13078E+01
rms(prec ) = 0.14128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6453
1.8022 1.8022 0.6618 0.6618 0.6613 0.6613 0.3518 0.3518 0.1261 0.2551
0.2171 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.97066758
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399906.10060891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.43577482
PAW double counting = 62398.33858282 -60777.83728584
entropy T*S EENTRO = -0.00146696
eigenvalues EBANDS = -2672.87149144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.30929763 eV
energy without entropy = -389.30783067 energy(sigma->0) = -389.30880864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10034
total energy-change (2. order) : 0.1785561E+01 (-0.2597532E-01)
number of electron 674.0000016 magnetization 45.2843133
augmentation part 200.5240367 magnetization 30.7530409
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.030192 electrons x Angstroem
Tr[quadrupol] -14395.951494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031049 eV
added-field ion interaction 80.147111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67313E+00 rms(broyden)= 0.67180E+00
rms(prec ) = 0.69145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6505
1.9232 1.9232 0.7502 0.7502 0.6368 0.6368 0.3760 0.3760 0.1261 0.2999
0.2313 0.2313 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.76824310
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399938.41716746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68450185
PAW double counting = 62385.67710978 -60764.99936133
entropy T*S EENTRO = -0.00648101
eigenvalues EBANDS = -2639.98711226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.52373703 eV
energy without entropy = -387.51725601 energy(sigma->0) = -387.52157669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.5749947E+01 (-0.7015982E-01)
number of electron 674.0000016 magnetization 43.4349625
augmentation part 201.0929639 magnetization 30.1227089
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.203040 electrons x Angstroem
Tr[quadrupol] -14393.324730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042342 eV
added-field ion interaction 86.415501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12751E+01 rms(broyden)= 0.12737E+01
rms(prec ) = 0.13832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6495
2.0594 1.7400 0.6956 0.6956 0.7919 0.7919 0.4749 0.4749 0.1261 0.3001
0.3001 0.2213 0.2213 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.02534023
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399889.96270520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.76928697
PAW double counting = 62402.58590155 -60781.85849229
entropy T*S EENTRO = -0.00673351
eigenvalues EBANDS = -2696.58281225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.27368418 eV
energy without entropy = -393.26695068 energy(sigma->0) = -393.27143968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) : 0.9092587E+00 (-0.3681889E-01)
number of electron 674.0000016 magnetization 38.6460547
augmentation part 200.5397275 magnetization 25.5845274
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.137516 electrons x Angstroem
Tr[quadrupol] -14393.401629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037855 eV
added-field ion interaction 78.314878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70467E+00 rms(broyden)= 0.70263E+00
rms(prec ) = 0.78638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
2.2583 2.2583 0.9648 0.9648 0.7500 0.6278 0.6278 0.3917 0.3917 0.3905
0.1261 0.2613 0.2389 0.1960 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.92920368
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399903.34294473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.40577840
PAW double counting = 62411.79273803 -60791.65981672
entropy T*S EENTRO = -0.01080347
eigenvalues EBANDS = -2674.23511103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.36442553 eV
energy without entropy = -392.35362206 energy(sigma->0) = -392.36082438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12921
total energy-change (2. order) :-0.6462645E+01 (-0.1751154E+00)
number of electron 674.0000016 magnetization 34.9543071
augmentation part 200.4732549 magnetization 23.4714104
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.151902 electrons x Angstroem
Tr[quadrupol] -14392.258853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038819 eV
added-field ion interaction 68.994756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70102E+00 rms(broyden)= 0.70092E+00
rms(prec ) = 0.80454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7461
2.9420 2.2885 1.0801 1.0801 0.6096 0.6096 0.5848 0.5848 0.3925 0.3925
0.3650 0.1261 0.2619 0.2318 0.1941 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.60811806
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399895.94857874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.63408833
PAW double counting = 62316.08906939 -60695.18110282
entropy T*S EENTRO = -0.01000313
eigenvalues EBANDS = -2674.77519236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.82707097 eV
energy without entropy = -398.81706784 energy(sigma->0) = -398.82373659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12393
total energy-change (2. order) :-0.3717503E+01 (-0.1024902E+00)
number of electron 674.0000016 magnetization 30.9519256
augmentation part 200.3140524 magnetization 20.6741689
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.094647 electrons x Angstroem
Tr[quadrupol] -14392.218025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035056 eV
added-field ion interaction 55.767315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66841E+00 rms(broyden)= 0.66839E+00
rms(prec ) = 0.77684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8033
3.9871 2.2116 1.2025 1.2025 0.6247 0.6247 0.6632 0.6632 0.4147 0.4147
0.3920 0.1261 0.2687 0.2445 0.2304 0.1932 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.38444001
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399906.72598848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.00073407
PAW double counting = 62242.64189534 -60621.05650201
entropy T*S EENTRO = -0.01714515
eigenvalues EBANDS = -2652.52853782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.54457373 eV
energy without entropy = -402.52742858 energy(sigma->0) = -402.53885868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12695
total energy-change (2. order) :-0.3785208E+01 (-0.1167104E+00)
number of electron 674.0000016 magnetization 24.6945605
augmentation part 200.1449117 magnetization 15.8740275
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.980531 electrons x Angstroem
Tr[quadrupol] -14393.002980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028128 eV
added-field ion interaction 47.028080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71152E+00 rms(broyden)= 0.71150E+00
rms(prec ) = 0.84572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
5.2908 2.2293 1.3469 1.3469 0.6521 0.6521 0.6848 0.6848 0.4455 0.4057
0.4057 0.3194 0.1261 0.2612 0.2344 0.1978 0.1912 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.65213377
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399924.90914921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.28789051
PAW double counting = 62173.80018957 -60551.68895566
entropy T*S EENTRO = -0.02446486
eigenvalues EBANDS = -2627.20395610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.32978166 eV
energy without entropy = -406.30531680 energy(sigma->0) = -406.32162671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13464
total energy-change (2. order) :-0.4020006E+01 (-0.2095079E+00)
number of electron 674.0000016 magnetization 22.6143377
augmentation part 199.9776812 magnetization 16.4530754
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.828335 electrons x Angstroem
Tr[quadrupol] -14396.447893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020073 eV
added-field ion interaction 69.385845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68012E+00 rms(broyden)= 0.68011E+00
rms(prec ) = 0.80416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
5.4077 2.2447 1.3667 1.3667 0.6569 0.6569 0.6833 0.6833 0.4430 0.4048
0.4048 0.3193 0.1261 0.2608 0.2354 0.1989 0.1919 0.1919 0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.01795270
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399957.84293339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30271438
PAW double counting = 62060.40025479 -60437.66492289
entropy T*S EENTRO = -0.02030073
eigenvalues EBANDS = -2618.29908304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34978788 eV
energy without entropy = -410.32948714 energy(sigma->0) = -410.34302096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11094
total energy-change (2. order) :-0.1032739E+01 (-0.2043529E-01)
number of electron 674.0000016 magnetization 22.9362654
augmentation part 199.9245741 magnetization 17.7003355
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.771556 electrons x Angstroem
Tr[quadrupol] -14398.103168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017416 eV
added-field ion interaction 78.441979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62136E+00 rms(broyden)= 0.62136E+00
rms(prec ) = 0.71701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
5.3887 2.2406 1.3578 1.3578 0.6581 0.6581 0.6846 0.6846 0.3016 0.4630
0.3989 0.3989 0.3322 0.1261 0.2575 0.2575 0.2252 0.1965 0.1965 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.07674379
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399974.04400261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39860632
PAW double counting = 62018.55833140 -60395.69423042
entropy T*S EENTRO = -0.01900568
eigenvalues EBANDS = -2611.41550035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38252724 eV
energy without entropy = -411.36352156 energy(sigma->0) = -411.37619201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.7716491E-01 (-0.1518612E-02)
number of electron 674.0000016 magnetization 22.0137984
augmentation part 199.9291415 magnetization 16.6337643
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.810122 electrons x Angstroem
Tr[quadrupol] -14398.319991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019200 eV
added-field ion interaction 89.614247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60528E+00 rms(broyden)= 0.60528E+00
rms(prec ) = 0.68967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8217
5.5145 2.2412 1.3690 1.3690 0.5306 0.5306 0.6532 0.6532 0.6723 0.6723
0.4619 0.4002 0.4002 0.1261 0.3308 0.2650 0.2650 0.2300 0.1949 0.1949
0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1443.24722777
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399972.23698437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28528552
PAW double counting = 62023.59577734 -60400.73611061
entropy T*S EENTRO = -0.02038067
eigenvalues EBANDS = -2624.35103745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45969215 eV
energy without entropy = -411.43931149 energy(sigma->0) = -411.45289860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) :-0.3446528E+00 (-0.2684331E-02)
number of electron 674.0000016 magnetization 21.7279283
augmentation part 199.9142385 magnetization 16.7909604
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.784446 electrons x Angstroem
Tr[quadrupol] -14398.891572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018003 eV
added-field ion interaction 89.114453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58445E+00 rms(broyden)= 0.58445E+00
rms(prec ) = 0.65069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7996
5.5271 2.2389 1.3680 1.3680 0.6408 0.6408 0.6519 0.6519 0.6757 0.6757
0.4612 0.3998 0.3998 0.3347 0.1261 0.2657 0.2657 0.2298 0.1951 0.1951
0.1803 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.74863133
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399979.60631191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96955251
PAW double counting = 62015.25759833 -60392.38704310
entropy T*S EENTRO = -0.02015013
eigenvalues EBANDS = -2616.52315230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80434495 eV
energy without entropy = -411.78419482 energy(sigma->0) = -411.79762824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.1736517E+00 (-0.4705681E-03)
number of electron 674.0000016 magnetization 22.2278907
augmentation part 199.9142205 magnetization 17.4230580
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.776387 electrons x Angstroem
Tr[quadrupol] -14398.996340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017635 eV
added-field ion interaction 88.198945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58259E+00 rms(broyden)= 0.58259E+00
rms(prec ) = 0.64766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8095
5.4993 2.2411 1.3741 1.3741 1.0111 0.6071 0.6071 0.6505 0.6505 0.6662
0.6662 0.4570 0.4006 0.4006 0.3387 0.1261 0.2680 0.2680 0.2285 0.2117
0.1940 0.1887 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.83349098
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399980.88329879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79677940
PAW double counting = 62014.39348758 -60391.53831808
entropy T*S EENTRO = -0.01983645
eigenvalues EBANDS = -2614.31683165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97799670 eV
energy without entropy = -411.95816025 energy(sigma->0) = -411.97138455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.5114210E-01 (-0.2865752E-03)
number of electron 674.0000016 magnetization 23.5818774
augmentation part 199.9160780 magnetization 18.5288174
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.789007 electrons x Angstroem
Tr[quadrupol] -14398.870809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018213 eV
added-field ion interaction 89.632657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57799E+00 rms(broyden)= 0.57799E+00
rms(prec ) = 0.64182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
5.4562 2.8907 2.2149 1.3979 1.3979 0.8930 0.8930 0.6380 0.6380 0.6901
0.6901 0.4006 0.4006 0.4194 0.4194 0.1261 0.2856 0.2681 0.2498 0.2326
0.1922 0.1922 0.1922 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1443.26662586
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399979.81248771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84776899
PAW double counting = 62017.77925024 -60394.91051158
entropy T*S EENTRO = -0.02088145
eigenvalues EBANDS = -2616.83314927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92685460 eV
energy without entropy = -411.90597314 energy(sigma->0) = -411.91989411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12236
total energy-change (2. order) : 0.1447506E+00 (-0.1633661E-02)
number of electron 674.0000016 magnetization 29.2926238
augmentation part 199.9170486 magnetization 23.5347931
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.821585 electrons x Angstroem
Tr[quadrupol] -14398.746811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019748 eV
added-field ion interaction 95.784893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55491E+00 rms(broyden)= 0.55491E+00
rms(prec ) = 0.61372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
9.1167 5.6825 2.0522 1.5207 1.5207 1.0349 1.0349 0.7890 0.7890 0.6377
0.6377 0.4517 0.4517 0.4027 0.4027 0.1261 0.3374 0.3062 0.2604 0.2604
0.2313 0.1941 0.1941 0.1832 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.41732685
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399978.88992479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00496051
PAW double counting = 62032.98162975 -60410.14074064
entropy T*S EENTRO = -0.02363757
eigenvalues EBANDS = -2623.88824844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78210401 eV
energy without entropy = -411.75846644 energy(sigma->0) = -411.77422482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16630
total energy-change (2. order) : 0.5244944E+00 (-0.1911093E-01)
number of electron 674.0000016 magnetization 32.7378706
augmentation part 199.9297565 magnetization 24.1157194
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.866515 electrons x Angstroem
Tr[quadrupol] -14397.650965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021967 eV
added-field ion interaction 101.023079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56314E+00 rms(broyden)= 0.56313E+00
rms(prec ) = 0.64565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
11.0693 5.8563 2.1789 1.5386 1.5386 1.0634 1.0634 0.7678 0.7678 0.6402
0.6402 0.5019 0.4106 0.4106 0.3892 0.3892 0.1261 0.3246 0.2859 0.2649
0.2317 0.2389 0.1940 0.1940 0.1833 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.65329357
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399977.19725958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88756942
PAW double counting = 62090.06033825 -60467.43194292
entropy T*S EENTRO = -0.01365891
eigenvalues EBANDS = -2630.97247979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25760964 eV
energy without entropy = -411.24395072 energy(sigma->0) = -411.25305667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15598
total energy-change (2. order) : 0.4051610E+00 (-0.8258100E-02)
number of electron 674.0000016 magnetization 26.3917994
augmentation part 199.9069936 magnetization 16.7373969
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.850060 electrons x Angstroem
Tr[quadrupol] -14397.565865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021140 eV
added-field ion interaction 99.104693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62226E+00 rms(broyden)= 0.62225E+00
rms(prec ) = 0.67499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
6.7896 5.4474 2.1358 1.5901 1.5286 1.5286 0.9570 0.9570 0.6387 0.6387
0.7377 0.7377 0.6446 0.4097 0.4097 0.4049 0.4049 0.1261 0.3038 0.3038
0.2625 0.2489 0.2312 0.1941 0.1941 0.1833 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1452.73573415
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399985.97024538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66269357
PAW double counting = 62091.80912089 -60468.97718006
entropy T*S EENTRO = -0.01433039
eigenvalues EBANDS = -2620.85477176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85244867 eV
energy without entropy = -410.83811828 energy(sigma->0) = -410.84767187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16150
total energy-change (2. order) :-0.9855315E+00 (-0.1491954E-01)
number of electron 674.0000016 magnetization 15.6226671
augmentation part 199.9051134 magnetization 8.2240321
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.828319 electrons x Angstroem
Tr[quadrupol] -14398.263242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020073 eV
added-field ion interaction 96.569917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60527E+00 rms(broyden)= 0.60526E+00
rms(prec ) = 0.67513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
8.5088 3.9030 3.9030 2.2105 1.5418 1.5418 0.9423 0.9423 0.6401 0.6401
0.7243 0.7034 0.7034 0.4239 0.4239 0.4086 0.4086 0.1261 0.3280 0.2976
0.2646 0.2309 0.2445 0.2445 0.1941 0.1941 0.1833 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1450.20202509
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399983.56093691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37441218
PAW double counting = 62056.01021713 -60433.24133948
entropy T*S EENTRO = -0.01977652
eigenvalues EBANDS = -2620.35911201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83798020 eV
energy without entropy = -411.81820368 energy(sigma->0) = -411.83138803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17738
total energy-change (2. order) :-0.1005592E+01 (-0.5303022E-01)
number of electron 674.0000016 magnetization 1.7900117
augmentation part 199.8552581 magnetization -0.9187198
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.567226 electrons x Angstroem
Tr[quadrupol] -14398.533785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009413 eV
added-field ion interaction 32.282417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63910E+00 rms(broyden)= 0.63907E+00
rms(prec ) = 0.68883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
11.7407 4.5556 4.5556 2.2573 1.5265 1.5265 0.9530 0.9530 0.7206 0.7206
0.6400 0.6400 0.6311 0.4675 0.4675 0.3999 0.3999 0.3847 0.1261 0.2999
0.2999 0.2617 0.2522 0.2312 0.1941 0.1941 0.1832 0.1712 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.92518527
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399995.37983449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.34396522
PAW double counting = 61956.98566138 -60333.94251084
entropy T*S EENTRO = -0.00230560
eigenvalues EBANDS = -2544.53026368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84357242 eV
energy without entropy = -412.84126681 energy(sigma->0) = -412.84280388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17828
total energy-change (2. order) :-0.1239197E+01 (-0.6863382E-01)
number of electron 674.0000016 magnetization -0.1312552
augmentation part 199.8987035 magnetization -0.2096906
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.518196 electrons x Angstroem
Tr[quadrupol] -14400.865249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007856 eV
added-field ion interaction 20.215292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53396E+00 rms(broyden)= 0.53393E+00
rms(prec ) = 0.56261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
13.1330 4.2830 4.2830 2.1957 1.5285 1.5285 0.9254 0.9254 0.7263 0.7263
0.6403 0.6403 0.5980 0.4892 0.4892 0.3995 0.3995 0.3778 0.1261 0.3269
0.2889 0.2889 0.2552 0.2400 0.2301 0.1943 0.1943 0.1710 0.1834 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.85961662
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -400002.65867353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26424785
PAW double counting = 61837.59035555 -60214.18792050
entropy T*S EENTRO = 0.00570427
eigenvalues EBANDS = -2525.71262956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08276898 eV
energy without entropy = -414.08847325 energy(sigma->0) = -414.08467041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14957
total energy-change (2. order) :-0.2222945E+00 (-0.4888463E-02)
number of electron 674.0000016 magnetization 4.4545175
augmentation part 199.9480547 magnetization 4.8703523
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.490731 electrons x Angstroem
Tr[quadrupol] -14400.949225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007045 eV
added-field ion interaction 14.751391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49614E+00 rms(broyden)= 0.49614E+00
rms(prec ) = 0.51187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
12.8645 3.7758 3.7758 2.0872 1.5900 1.5900 1.1153 1.1153 0.8108 0.8108
0.6359 0.6359 0.6367 0.5947 0.5947 0.4268 0.4268 0.4042 0.4042 0.1261
0.3480 0.2902 0.2902 0.2593 0.2531 0.2312 0.1941 0.1941 0.1832 0.1710
0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.39652650
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399995.81776508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95270535
PAW double counting = 61857.61227227 -60234.63378504
entropy T*S EENTRO = 0.00537881
eigenvalues EBANDS = -2526.57692656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30506344 eV
energy without entropy = -414.31044225 energy(sigma->0) = -414.30685637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15462
total energy-change (2. order) :-0.7227424E+00 (-0.8797879E-02)
number of electron 674.0000016 magnetization 6.0517780
augmentation part 199.9575466 magnetization 5.5644673
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.428675 electrons x Angstroem
Tr[quadrupol] -14400.487534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005376 eV
added-field ion interaction 10.327969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36504E+00 rms(broyden)= 0.36504E+00
rms(prec ) = 0.38547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
14.9245 3.8117 3.8117 1.9791 1.7151 1.7151 1.2965 1.2965 0.8929 0.8929
0.6399 0.6399 0.6111 0.6111 0.5521 0.4646 0.4646 0.4013 0.4013 0.3850
0.1261 0.3036 0.3036 0.2638 0.2311 0.2496 0.2460 0.1941 0.1941 0.1832
0.1709 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.97477341
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399992.36949646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09615308
PAW double counting = 61939.70479951 -60317.40338476
entropy T*S EENTRO = 0.00583747
eigenvalues EBANDS = -2524.79301842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02780584 eV
energy without entropy = -415.03364332 energy(sigma->0) = -415.02975167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15837
total energy-change (2. order) :-0.5851247E+00 (-0.9331950E-02)
number of electron 674.0000016 magnetization 3.4194496
augmentation part 200.0066259 magnetization 2.5596040
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.403096 electrons x Angstroem
Tr[quadrupol] -14402.314950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004754 eV
added-field ion interaction 24.143974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36388E+00 rms(broyden)= 0.36387E+00
rms(prec ) = 0.40470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
16.9213 3.7863 3.7863 1.8325 1.8325 1.8427 1.2175 1.2175 0.9545 0.9545
0.6439 0.6439 0.6367 0.6367 0.5487 0.5487 0.4050 0.4050 0.4034 0.4034
0.3313 0.1261 0.3014 0.2850 0.2565 0.2528 0.2310 0.2167 0.1941 0.1941
0.1832 0.1710 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.79140123
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399989.74498367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40334239
PAW double counting = 61993.41580851 -60371.78623095
entropy T*S EENTRO = 0.00353262
eigenvalues EBANDS = -2540.45233101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61293057 eV
energy without entropy = -415.61646319 energy(sigma->0) = -415.61410811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14574
total energy-change (2. order) :-0.2980408E-01 (-0.3598679E-02)
number of electron 674.0000016 magnetization 0.8553366
augmentation part 200.0544518 magnetization 0.5360577
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.376605 electrons x Angstroem
Tr[quadrupol] -14402.316328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004149 eV
added-field ion interaction 14.691709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33628E+00 rms(broyden)= 0.33628E+00
rms(prec ) = 0.40016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
18.8355 3.7498 3.7498 2.0249 2.0249 1.6121 1.0948 1.0948 1.1157 1.1157
0.7422 0.7422 0.6369 0.6369 0.5669 0.5669 0.4120 0.4120 0.4126 0.3854
0.3854 0.1261 0.3083 0.3083 0.2606 0.2606 0.2525 0.2313 0.1941 0.1941
0.1833 0.1791 0.1705 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.33974043
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399980.94544622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24894516
PAW double counting = 61986.45952915 -60365.11414372
entropy T*S EENTRO = 0.00515260
eigenvalues EBANDS = -2539.39304236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64273465 eV
energy without entropy = -415.64788724 energy(sigma->0) = -415.64445218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14037
total energy-change (2. order) : 0.1915307E-02 (-0.2787542E-02)
number of electron 674.0000016 magnetization 1.3684717
augmentation part 200.1214720 magnetization 1.5800403
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.424576 electrons x Angstroem
Tr[quadrupol] -14403.113106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005274 eV
added-field ion interaction 26.697370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36023E+00 rms(broyden)= 0.36022E+00
rms(prec ) = 0.43885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
19.1963 3.8483 3.8483 2.1243 2.1243 1.5527 1.2212 1.2212 1.0956 1.0956
0.7743 0.7743 0.6352 0.6352 0.5384 0.5054 0.5054 0.4449 0.4449 0.3965
0.3965 0.3603 0.1261 0.3027 0.3027 0.2653 0.2482 0.2482 0.2311 0.1941
0.1941 0.1832 0.1754 0.1710 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.34427742
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399964.36468912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11892943
PAW double counting = 61974.64731706 -60353.54879237
entropy T*S EENTRO = 0.00401547
eigenvalues EBANDS = -2567.59840753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64081934 eV
energy without entropy = -415.64483481 energy(sigma->0) = -415.64215783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13111
total energy-change (2. order) :-0.1514122E+00 (-0.1878845E-02)
number of electron 674.0000016 magnetization 2.2693801
augmentation part 200.1449467 magnetization 2.3318568
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.452721 electrons x Angstroem
Tr[quadrupol] -14402.717185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005996 eV
added-field ion interaction 33.870095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30820E+00 rms(broyden)= 0.30820E+00
rms(prec ) = 0.36620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
19.5307 3.8843 3.8843 2.1340 2.1340 1.6105 1.3642 1.3642 1.0713 1.0713
0.8032 0.8032 0.6351 0.6351 0.5794 0.5358 0.5358 0.4640 0.4640 0.4011
0.4011 0.3965 0.1261 0.3290 0.2882 0.2882 0.2548 0.2548 0.2323 0.2323
0.1941 0.1941 0.1832 0.1754 0.1711 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.51627973
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399945.52461996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80536547
PAW double counting = 61984.41622812 -60363.51708280
entropy T*S EENTRO = 0.00603865
eigenvalues EBANDS = -2593.25097102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79223150 eV
energy without entropy = -415.79827014 energy(sigma->0) = -415.79424438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12983
total energy-change (2. order) :-0.2105422E+00 (-0.1762468E-02)
number of electron 674.0000016 magnetization 1.8387288
augmentation part 200.1643569 magnetization 1.6758291
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.461807 electrons x Angstroem
Tr[quadrupol] -14402.107131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006239 eV
added-field ion interaction 35.927768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25601E+00 rms(broyden)= 0.25600E+00
rms(prec ) = 0.29157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
20.1311 3.8113 3.8113 1.9984 1.9984 1.9810 1.3980 1.3980 1.1030 1.1030
0.8227 0.8227 0.6368 0.6368 0.5619 0.5619 0.5150 0.5150 0.4522 0.4522
0.4042 0.4042 0.3400 0.1261 0.2978 0.2978 0.2569 0.2569 0.2468 0.2313
0.1941 0.1941 0.1832 0.1870 0.1743 0.1711 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.57370930
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399926.25688713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42942818
PAW double counting = 61996.20283552 -60375.46994264
entropy T*S EENTRO = 0.00311068
eigenvalues EBANDS = -2614.24155790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00277367 eV
energy without entropy = -416.00588436 energy(sigma->0) = -416.00381057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11639
total energy-change (2. order) :-0.1816164E+00 (-0.6925160E-03)
number of electron 674.0000016 magnetization 1.2257586
augmentation part 200.1863986 magnetization 1.1317744
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.482699 electrons x Angstroem
Tr[quadrupol] -14401.626847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006816 eV
added-field ion interaction 37.553090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22771E+00 rms(broyden)= 0.22770E+00
rms(prec ) = 0.25648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
20.5129 3.7400 3.7400 2.1001 2.0407 2.0407 1.3772 1.3772 1.1204 1.1204
0.8396 0.8396 0.6391 0.6391 0.6030 0.6030 0.5475 0.5475 0.4133 0.4133
0.4332 0.3872 0.3872 0.3464 0.1261 0.3075 0.2845 0.2672 0.2475 0.2475
0.2310 0.1941 0.1941 0.1832 0.1774 0.1711 0.1711 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.19845401
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399908.49818122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12605425
PAW double counting = 61994.51261913 -60373.85766537
entropy T*S EENTRO = 0.00534328
eigenvalues EBANDS = -2633.42754446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18439007 eV
energy without entropy = -416.18973335 energy(sigma->0) = -416.18617116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.1177540E+00 (-0.5543351E-03)
number of electron 674.0000016 magnetization 1.0249074
augmentation part 200.2098064 magnetization 1.0391815
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.512662 electrons x Angstroem
Tr[quadrupol] -14401.204847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007689 eV
added-field ion interaction 39.884168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21783E+00 rms(broyden)= 0.21783E+00
rms(prec ) = 0.24577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
21.0200 3.6604 3.6604 2.2330 2.2330 1.9285 1.5529 1.5529 1.1068 1.1068
0.9818 0.9818 0.7541 0.7541 0.6370 0.6370 0.5424 0.5424 0.5133 0.4393
0.4393 0.4003 0.4003 0.3558 0.1261 0.3076 0.2923 0.2804 0.2574 0.2515
0.2312 0.2418 0.1941 0.1941 0.1832 0.1759 0.1713 0.1693 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.52865949
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399892.28549687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90090236
PAW double counting = 61993.71129563 -60373.15341486
entropy T*S EENTRO = 0.00548708
eigenvalues EBANDS = -2651.76610719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30214404 eV
energy without entropy = -416.30763112 energy(sigma->0) = -416.30397306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12590
total energy-change (2. order) :-0.1496013E+00 (-0.1654102E-02)
number of electron 674.0000016 magnetization 1.1788073
augmentation part 200.2301876 magnetization 1.1738075
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.547086 electrons x Angstroem
Tr[quadrupol] -14399.433363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008756 eV
added-field ion interaction 27.871544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16557E+00 rms(broyden)= 0.16557E+00
rms(prec ) = 0.18629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
21.3313 3.6051 3.6051 2.3693 2.3693 1.9506 1.9506 1.4134 1.1057 1.1057
1.0505 1.0505 0.7714 0.7714 0.6367 0.6367 0.5418 0.5418 0.5453 0.4503
0.4503 0.4017 0.4017 0.4236 0.3547 0.1261 0.2979 0.2979 0.2631 0.2631
0.2485 0.2311 0.2404 0.1941 0.1941 0.1832 0.1758 0.1712 0.1688 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.51496883
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399863.03774976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51412739
PAW double counting = 61999.40087959 -60379.06183801
entropy T*S EENTRO = 0.00434034
eigenvalues EBANDS = -2668.54300408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45174539 eV
energy without entropy = -416.45608573 energy(sigma->0) = -416.45319217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.1218178E+00 (-0.5616340E-03)
number of electron 674.0000016 magnetization 1.0834183
augmentation part 200.2308650 magnetization 1.0194003
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.574946 electrons x Angstroem
Tr[quadrupol] -14399.188203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009671 eV
added-field ion interaction 34.437182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13671E+00 rms(broyden)= 0.13670E+00
rms(prec ) = 0.15871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
21.5849 3.5535 3.5535 2.5924 2.5924 2.5118 1.6168 1.4376 1.1086 1.1086
1.0782 1.0782 0.7898 0.7898 0.6369 0.6369 0.6444 0.5529 0.5529 0.5681
0.4395 0.4395 0.4039 0.4039 0.3590 0.1261 0.3136 0.3136 0.2898 0.2668
0.2513 0.2513 0.2312 0.2403 0.1941 0.1941 0.1832 0.1758 0.1712 0.1689
0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.07969179
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399850.13988211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28035734
PAW double counting = 62002.86661982 -60382.60163494
entropy T*S EENTRO = 0.00335210
eigenvalues EBANDS = -2687.81859746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57356315 eV
energy without entropy = -416.57691525 energy(sigma->0) = -416.57468052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11966
total energy-change (2. order) :-0.7449336E-01 (-0.1021047E-02)
number of electron 674.0000016 magnetization 0.5703686
augmentation part 200.2244208 magnetization 0.4924925
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.602925 electrons x Angstroem
Tr[quadrupol] -14398.295403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010635 eV
added-field ion interaction 36.113029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95604E-01 rms(broyden)= 0.95590E-01
rms(prec ) = 0.10808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
21.9435 3.5463 3.5463 3.3309 2.5940 2.5940 1.5855 1.5855 1.1219 1.1219
1.0533 1.0008 1.0008 0.7706 0.7706 0.6369 0.6369 0.6211 0.5544 0.5544
0.4719 0.4381 0.4381 0.4028 0.4028 0.3473 0.1261 0.3123 0.2894 0.2894
0.2568 0.2568 0.2311 0.2462 0.2406 0.1941 0.1941 0.1832 0.1758 0.1712
0.1688 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.75457524
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399830.68227311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05070248
PAW double counting = 62005.30095548 -60385.10279140
entropy T*S EENTRO = 0.00278441
eigenvalues EBANDS = -2708.72853992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64805651 eV
energy without entropy = -416.65084093 energy(sigma->0) = -416.64898465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11779
total energy-change (2. order) :-0.6885031E-01 (-0.8741413E-03)
number of electron 674.0000016 magnetization 0.2437368
augmentation part 200.2181680 magnetization 0.2555851
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.602130 electrons x Angstroem
Tr[quadrupol] -14397.468208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010607 eV
added-field ion interaction 32.472312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76974E-01 rms(broyden)= 0.76961E-01
rms(prec ) = 0.88799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
22.0619 3.7172 3.5608 3.5608 2.7065 2.7065 1.7137 1.7137 1.1211 1.1211
1.0602 1.0602 1.0847 0.7686 0.7686 0.6368 0.6368 0.6703 0.5583 0.5583
0.5216 0.4368 0.4368 0.4024 0.4024 0.3604 0.3604 0.1261 0.2992 0.2992
0.2767 0.2638 0.2485 0.2485 0.2312 0.2390 0.1941 0.1941 0.1832 0.1758
0.1712 0.1688 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.11388613
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399817.90451361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85970688
PAW double counting = 62004.62219226 -60384.45247108
entropy T*S EENTRO = 0.00257141
eigenvalues EBANDS = -2717.71480915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71690683 eV
energy without entropy = -416.71947824 energy(sigma->0) = -416.71776396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.4784882E-01 (-0.6907529E-03)
number of electron 674.0000016 magnetization 0.2586195
augmentation part 200.2053200 magnetization 0.3294095
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.564050 electrons x Angstroem
Tr[quadrupol] -14397.317372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009308 eV
added-field ion interaction 30.418715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68187E-01 rms(broyden)= 0.68178E-01
rms(prec ) = 0.84014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
21.9428 3.5661 3.5661 3.0485 3.0485 2.7919 2.7919 1.3150 1.3150 1.1179
1.1179 1.0852 1.0852 0.7849 0.7849 0.6369 0.6369 0.6706 0.6706 0.5672
0.5347 0.5347 0.4374 0.4374 0.4028 0.4028 0.1261 0.3559 0.3444 0.2982
0.2982 0.2753 0.2598 0.2505 0.2311 0.2444 0.2408 0.1941 0.1941 0.1832
0.1758 0.1712 0.1688 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.06158820
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399818.29537477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75139308
PAW double counting = 62004.39315099 -60384.19784204
entropy T*S EENTRO = 0.00257653
eigenvalues EBANDS = -2715.23677796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76475565 eV
energy without entropy = -416.76733218 energy(sigma->0) = -416.76561449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11665
total energy-change (2. order) :-0.3313675E-01 (-0.5009655E-03)
number of electron 674.0000016 magnetization 0.2692349
augmentation part 200.1917999 magnetization 0.3241465
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.527668 electrons x Angstroem
Tr[quadrupol] -14397.223850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008146 eV
added-field ion interaction 25.307950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49292E-01 rms(broyden)= 0.49287E-01
rms(prec ) = 0.60293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
21.5164 3.2019 3.2019 3.0115 3.0115 2.6652 1.6190 1.6190 1.0349 1.0349
0.9391 0.8245 0.8245 0.7090 0.7090 0.6469 0.6469 0.5312 0.5312 0.5292
0.0859 0.3982 0.3700 0.3700 0.3302 0.3141 0.2948 0.2948 0.1626 0.1686
0.1718 0.1764 0.1764 0.1864 0.1949 0.2725 0.2537 0.2456 0.2386 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.95198476
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399823.93254204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69894471
PAW double counting = 62008.21569667 -60388.00389315
entropy T*S EENTRO = 0.00279533
eigenvalues EBANDS = -2704.48740898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79789240 eV
energy without entropy = -416.80068772 energy(sigma->0) = -416.79882417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12165
total energy-change (2. order) :-0.5746681E-01 (-0.5670989E-03)
number of electron 674.0000016 magnetization 0.1980748
augmentation part 200.1750114 magnetization 0.2431343
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.469189 electrons x Angstroem
Tr[quadrupol] -14397.563505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006440 eV
added-field ion interaction 21.103294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35296E-01 rms(broyden)= 0.35291E-01
rms(prec ) = 0.43928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
21.4868 5.1449 3.2211 3.2211 3.0156 2.1259 2.1259 1.0319 1.0319 1.2423
1.2423 0.8442 0.8442 0.6490 0.6490 0.6945 0.6945 0.6317 0.5388 0.5388
0.5373 0.0800 0.3819 0.3652 0.3652 0.3181 0.3181 0.2896 0.2896 0.1625
0.1686 0.1715 0.1770 0.1770 0.1865 0.1949 0.2692 0.2540 0.2440 0.2390
0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.74903505
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399838.27973587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67794767
PAW double counting = 62007.52316984 -60387.24753716
entropy T*S EENTRO = 0.00259093
eigenvalues EBANDS = -2686.03735997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85535920 eV
energy without entropy = -416.85795013 energy(sigma->0) = -416.85622285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12547
total energy-change (2. order) :-0.7366408E-01 (-0.7486642E-03)
number of electron 674.0000016 magnetization 0.1550923
augmentation part 200.1593173 magnetization 0.1860066
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.409655 electrons x Angstroem
Tr[quadrupol] -14398.571948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004910 eV
added-field ion interaction 35.537227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35894E-01 rms(broyden)= 0.35890E-01
rms(prec ) = 0.49691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
21.5474 6.6668 3.2210 3.2210 2.9002 2.1683 2.1683 1.3136 1.3136 1.0309
1.0309 0.8435 0.8435 0.7728 0.6494 0.6494 0.6971 0.6971 0.5383 0.5383
0.5350 0.0805 0.4328 0.3713 0.3713 0.3448 0.3290 0.1626 0.1686 0.1717
0.1769 0.1769 0.1867 0.1945 0.3101 0.2887 0.2887 0.2697 0.2537 0.2445
0.2391 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.18449843
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399844.63504416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58658138
PAW double counting = 62007.80892718 -60387.50502344
entropy T*S EENTRO = 0.00254243
eigenvalues EBANDS = -2694.12803540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92902328 eV
energy without entropy = -416.93156571 energy(sigma->0) = -416.92987076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11856
total energy-change (2. order) :-0.4357884E-01 (-0.4112019E-03)
number of electron 674.0000016 magnetization 0.0607776
augmentation part 200.1523511 magnetization 0.0775776
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.364249 electrons x Angstroem
Tr[quadrupol] -14399.033480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003882 eV
added-field ion interaction 38.118987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24817E-01 rms(broyden)= 0.24814E-01
rms(prec ) = 0.35197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
21.7869 7.8204 3.2142 3.2142 2.8973 2.2780 2.2780 1.4534 1.4534 1.0312
1.0312 0.9350 0.8295 0.8295 0.7077 0.7077 0.6445 0.6445 0.6115 0.5404
0.5404 0.5366 0.0804 0.3926 0.3661 0.3661 0.3286 0.1625 0.1686 0.1716
0.1770 0.1770 0.1868 0.1944 0.3150 0.3060 0.2857 0.2857 0.2660 0.2536
0.2443 0.2392 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.76728691
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399850.87357296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53460389
PAW double counting = 62006.16958068 -60385.85221238
entropy T*S EENTRO = 0.00252856
eigenvalues EBANDS = -2690.47734712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97260212 eV
energy without entropy = -416.97513069 energy(sigma->0) = -416.97344498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) :-0.5209121E-01 (-0.2292526E-03)
number of electron 674.0000016 magnetization -0.0233090
augmentation part 200.1526594 magnetization -0.0037959
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.329113 electrons x Angstroem
Tr[quadrupol] -14399.266245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003169 eV
added-field ion interaction 36.405903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16158E-01 rms(broyden)= 0.16156E-01
rms(prec ) = 0.20791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
22.0272 8.4534 3.2080 3.2080 2.8911 2.4503 2.4503 1.5172 1.5172 1.0337
1.0337 1.1038 0.8165 0.8165 0.6464 0.6464 0.7045 0.7045 0.6976 0.5361
0.5361 0.5355 0.4592 0.0811 0.3691 0.3691 0.3697 0.3162 0.3162 0.2906
0.2906 0.1624 0.1686 0.1714 0.1770 0.1770 0.1869 0.1941 0.2710 0.2605
0.2543 0.2441 0.2390 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.05491476
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399856.60440072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47770163
PAW double counting = 62002.61130986 -60382.29165777
entropy T*S EENTRO = 0.00261993
eigenvalues EBANDS = -2683.03171134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02469333 eV
energy without entropy = -417.02731326 energy(sigma->0) = -417.02556664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.4560963E-01 (-0.1108209E-03)
number of electron 674.0000016 magnetization -0.0658573
augmentation part 200.1544826 magnetization -0.0395132
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.302308 electrons x Angstroem
Tr[quadrupol] -14399.419942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002674 eV
added-field ion interaction 34.342712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12984E-01 rms(broyden)= 0.12983E-01
rms(prec ) = 0.16960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
14.9909 8.7319 3.1025 3.1025 2.4658 2.4658 1.8940 1.2972 1.2972 1.0085
1.0085 0.8351 0.8351 0.7090 0.7090 0.6558 0.5960 0.5960 0.4919 0.4568
0.4568 0.0864 0.3947 0.3947 0.1433 0.3366 0.3186 0.3026 0.2913 0.2172
0.2672 0.2382 0.2550 0.2438 0.2509 0.1629 0.1675 0.1711 0.1760 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.99221933
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399861.17728178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43441510
PAW double counting = 62000.05391500 -60379.73630606
entropy T*S EENTRO = 0.00268008
eigenvalues EBANDS = -2676.39647495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07030296 eV
energy without entropy = -417.07298304 energy(sigma->0) = -417.07119632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.2534097E-01 (-0.4918839E-04)
number of electron 674.0000016 magnetization -0.0159871
augmentation part 200.1552118 magnetization 0.0152518
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.286752 electrons x Angstroem
Tr[quadrupol] -14399.570341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002406 eV
added-field ion interaction 32.575592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86536E-02 rms(broyden)= 0.86529E-02
rms(prec ) = 0.91399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
14.8204 9.8531 3.1025 3.1025 2.5532 2.5532 1.8440 1.2770 1.2770 1.0163
1.0163 1.0941 0.7120 0.7120 0.7065 0.7065 0.6271 0.6271 0.5149 0.4740
0.4740 0.0834 0.4170 0.4170 0.3707 0.1435 0.1629 0.1674 0.1710 0.1761
0.1843 0.3292 0.3149 0.2165 0.2996 0.2878 0.2672 0.2547 0.2380 0.2429
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.22536747
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399865.93956917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42216881
PAW double counting = 62000.98044567 -60380.68220227
entropy T*S EENTRO = 0.00261438
eigenvalues EBANDS = -2669.86099912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09564393 eV
energy without entropy = -417.09825831 energy(sigma->0) = -417.09651539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.3388315E-01 (-0.5113443E-04)
number of electron 674.0000016 magnetization 0.0642549
augmentation part 200.1538200 magnetization 0.0772131
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.273743 electrons x Angstroem
Tr[quadrupol] -14399.549035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002192 eV
added-field ion interaction 30.280972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59320E-02 rms(broyden)= 0.59313E-02
rms(prec ) = 0.65281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
14.6841 10.9058 3.0450 3.0450 2.5566 2.5566 1.7688 1.7688 1.0454 1.0454
1.1632 1.1632 0.7130 0.7130 0.8213 0.8213 0.6129 0.6129 0.5934 0.0805
0.4772 0.4772 0.4783 0.4384 0.1437 0.3740 0.1628 0.1675 0.1710 0.1761
0.1843 0.3447 0.3145 0.3145 0.2167 0.2973 0.2781 0.2672 0.2540 0.2378
0.2428 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.93096032
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399868.35560581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38979913
PAW double counting = 62000.53857346 -60380.23905854
entropy T*S EENTRO = 0.00263867
eigenvalues EBANDS = -2665.15336461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12952708 eV
energy without entropy = -417.13216575 energy(sigma->0) = -417.13040664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.1659488E-01 (-0.2498821E-04)
number of electron 674.0000016 magnetization 0.0264857
augmentation part 200.1532892 magnetization 0.0178590
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.266764 electrons x Angstroem
Tr[quadrupol] -14399.512008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002082 eV
added-field ion interaction 28.713021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61731E-02 rms(broyden)= 0.61728E-02
rms(prec ) = 0.68256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
15.0866 10.8325 3.0670 3.0670 2.6089 2.6089 2.0567 1.7862 1.0412 1.0412
1.1516 1.1516 1.0532 0.7171 0.7171 0.6514 0.6514 0.6457 0.6457 0.4769
0.4769 0.0791 0.4891 0.4463 0.3886 0.3886 0.1448 0.3374 0.1628 0.1674
0.1761 0.1709 0.1843 0.2122 0.3171 0.3091 0.2983 0.2722 0.2673 0.2542
0.2379 0.2426 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.36312029
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399869.93916308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37517190
PAW double counting = 62000.74822499 -60380.45034561
entropy T*S EENTRO = 0.00262041
eigenvalues EBANDS = -2662.00228118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14612196 eV
energy without entropy = -417.14874237 energy(sigma->0) = -417.14699543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8591
total energy-change (2. order) :-0.4292967E-02 (-0.6059414E-05)
number of electron 674.0000016 magnetization 0.0142015
augmentation part 200.1540557 magnetization 0.0111785
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.264898 electrons x Angstroem
Tr[quadrupol] -14399.492404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002053 eV
added-field ion interaction 27.721827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50278E-02 rms(broyden)= 0.50277E-02
rms(prec ) = 0.55291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
15.0953 11.0129 3.0497 3.0497 2.7112 2.7112 2.2688 1.7675 1.3928 1.1391
1.1391 1.0431 1.0431 0.7131 0.7131 0.7104 0.7104 0.6072 0.6072 0.5691
0.0808 0.4789 0.4789 0.4695 0.4695 0.1420 0.3741 0.3623 0.1627 0.1676
0.1710 0.1761 0.1842 0.2135 0.3298 0.3160 0.3098 0.2972 0.2684 0.2651
0.2542 0.2451 0.2427 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.37195514
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399870.70590198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37215740
PAW double counting = 62000.02292309 -60379.72413488
entropy T*S EENTRO = 0.00264172
eigenvalues EBANDS = -2660.24658573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15041493 eV
energy without entropy = -417.15305665 energy(sigma->0) = -417.15129550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7594
total energy-change (2. order) :-0.1467216E-02 (-0.3598560E-05)
number of electron 674.0000016 magnetization 0.0297052
augmentation part 200.1540461 magnetization 0.0286307
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.263906 electrons x Angstroem
Tr[quadrupol] -14399.500264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002038 eV
added-field ion interaction 27.618008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41770E-02 rms(broyden)= 0.41769E-02
rms(prec ) = 0.47335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
11.3580 3.0452 3.0452 3.8057 2.5722 2.5722 1.7057 0.9336 0.9336 1.1089
1.1089 1.0475 0.8550 0.8550 0.6090 0.6090 0.7255 0.7016 0.5696 0.4642
0.0769 0.4127 0.3989 0.3646 0.3646 0.1618 0.1842 0.1684 0.1718 0.1772
0.3412 0.3139 0.3053 0.2965 0.2672 0.2588 0.2588 0.2358 0.2454 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.26815148
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399871.22614133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37403576
PAW double counting = 62000.04383172 -60379.74425699
entropy T*S EENTRO = 0.00263093
eigenvalues EBANDS = -2659.62666403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15188214 eV
energy without entropy = -417.15451307 energy(sigma->0) = -417.15275912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9077
total energy-change (2. order) : 0.3050615E-02 (-0.1526147E-04)
number of electron 674.0000016 magnetization -0.0070753
augmentation part 200.1546961 magnetization -0.0083724
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.269114 electrons x Angstroem
Tr[quadrupol] -14399.522545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002119 eV
added-field ion interaction 28.163076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23537E-02 rms(broyden)= 0.23525E-02
rms(prec ) = 0.25919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
11.2743 4.6449 3.1423 3.1423 2.6032 2.6032 1.6207 1.2471 0.9141 0.9141
1.0869 1.0869 0.8584 0.8584 0.6507 0.6507 0.7476 0.7056 0.5485 0.4359
0.4359 0.0794 0.4317 0.3916 0.3667 0.3523 0.1617 0.1842 0.1684 0.1720
0.1768 0.3215 0.3066 0.3035 0.2931 0.2672 0.2584 0.2584 0.2358 0.2453
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.81313837
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399871.35152880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38671690
PAW double counting = 62000.40587680 -60380.10584086
entropy T*S EENTRO = 0.00261794
eigenvalues EBANDS = -2660.05634219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14883153 eV
energy without entropy = -417.15144947 energy(sigma->0) = -417.14970418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.1703350E-02 (-0.1279863E-05)
number of electron 674.0000016 magnetization -0.0118462
augmentation part 200.1552652 magnetization -0.0058049
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.268693 electrons x Angstroem
Tr[quadrupol] -14399.523581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002112 eV
added-field ion interaction 28.119002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27194E-02 rms(broyden)= 0.27192E-02
rms(prec ) = 0.29373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1065
11.2956 4.8155 3.1310 3.1310 2.6450 2.6450 1.5101 1.5101 0.9141 0.9141
1.0876 1.0876 0.8489 0.8489 0.8192 0.7075 0.6783 0.6783 0.5610 0.5610
0.5336 0.0795 0.4334 0.3972 0.3680 0.1618 0.1842 0.1683 0.1720 0.1768
0.3546 0.3275 0.3275 0.3042 0.3088 0.2689 0.2689 0.2677 0.2572 0.2357
0.2422 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.76907058
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399871.46799038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38551805
PAW double counting = 62000.18429400 -60379.88395124
entropy T*S EENTRO = 0.00263942
eigenvalues EBANDS = -2659.89664563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15053488 eV
energy without entropy = -417.15317430 energy(sigma->0) = -417.15141469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6288
total energy-change (2. order) :-0.2887296E-03 (-0.8486480E-06)
number of electron 674.0000016 magnetization -0.0138281
augmentation part 200.1557739 magnetization -0.0063311
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.269523 electrons x Angstroem
Tr[quadrupol] -14399.515103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002125 eV
added-field ion interaction 28.205813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27063E-02 rms(broyden)= 0.27062E-02
rms(prec ) = 0.29679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
11.9254 5.4711 3.0303 3.0303 2.6467 2.6467 1.6460 1.6460 0.9910 0.9910
1.0516 1.0516 0.9673 0.9673 0.7518 0.7518 0.6311 0.6311 0.6861 0.6740
0.5167 0.0800 0.4671 0.4287 0.3851 0.1616 0.1841 0.1683 0.1721 0.1768
0.3629 0.3567 0.3380 0.3214 0.3068 0.3040 0.2351 0.2422 0.2453 0.2715
0.2664 0.2589 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.85586860
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399871.32682572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38597875
PAW double counting = 62000.26741605 -60379.96758137
entropy T*S EENTRO = 0.00263649
eigenvalues EBANDS = -2660.12484672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15082361 eV
energy without entropy = -417.15346010 energy(sigma->0) = -417.15170244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6814
total energy-change (2. order) :-0.9774254E-03 (-0.1283679E-05)
number of electron 674.0000016 magnetization 0.0127232
augmentation part 200.1563418 magnetization 0.0203772
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.270264 electrons x Angstroem
Tr[quadrupol] -14399.494013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002137 eV
added-field ion interaction 28.283372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24047E-02 rms(broyden)= 0.24045E-02
rms(prec ) = 0.27625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
11.8648 6.0753 3.2961 3.2961 2.6343 2.6343 2.2189 1.3751 0.9382 0.9382
1.0906 1.0906 1.1169 1.1169 0.7728 0.7728 0.7042 0.6150 0.6150 0.6201
0.6201 0.5199 0.0805 0.4233 0.3912 0.1617 0.1839 0.1683 0.1722 0.1768
0.3629 0.3587 0.3499 0.3253 0.3067 0.3027 0.2974 0.2315 0.2421 0.2454
0.2519 0.2571 0.2684 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.93341625
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399871.07251638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38503487
PAW double counting = 62000.45724400 -60380.15743642
entropy T*S EENTRO = 0.00264859
eigenvalues EBANDS = -2660.45672225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15180104 eV
energy without entropy = -417.15444963 energy(sigma->0) = -417.15268390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7160
total energy-change (2. order) :-0.1056354E-02 (-0.1964479E-05)
number of electron 674.0000016 magnetization 0.0301470
augmentation part 200.1561983 magnetization 0.0310359
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.271089 electrons x Angstroem
Tr[quadrupol] -14399.422391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002150 eV
added-field ion interaction 27.560928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15808E-02 rms(broyden)= 0.15806E-02
rms(prec ) = 0.21066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
6.3060 2.9190 2.9190 2.7271 2.7271 2.3065 1.6114 1.5367 1.0602 1.0602
1.1127 0.7762 0.7762 0.8316 0.8316 0.7366 0.7366 0.5136 0.5136 0.0743
0.5008 0.4793 0.3953 0.3882 0.3699 0.1619 0.1682 0.1766 0.1722 0.3403
0.3111 0.3043 0.3043 0.2298 0.2768 0.2681 0.2655 0.2448 0.2439 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.21095933
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399870.83849619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38363382
PAW double counting = 62000.91314823 -60380.61238711
entropy T*S EENTRO = 0.00264175
eigenvalues EBANDS = -2659.96888753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15285739 eV
energy without entropy = -417.15549914 energy(sigma->0) = -417.15373797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6579
total energy-change (2. order) :-0.5425719E-03 (-0.6638337E-06)
number of electron 674.0000016 magnetization 0.0044387
augmentation part 200.1559633 magnetization 0.0007456
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.271831 electrons x Angstroem
Tr[quadrupol] -14399.357512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002162 eV
added-field ion interaction 26.825245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14805E-02 rms(broyden)= 0.14803E-02
rms(prec ) = 0.16671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
7.0090 2.8591 2.8591 2.7588 2.7588 2.3260 1.7580 1.5524 1.1635 1.0229
1.0229 0.8105 0.8105 0.9111 0.9111 0.7358 0.7358 0.6098 0.0750 0.4911
0.4911 0.4775 0.3916 0.3916 0.3897 0.1619 0.1682 0.1765 0.1722 0.3645
0.3078 0.3078 0.3083 0.3083 0.2764 0.2683 0.2298 0.2553 0.2433 0.2441
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.47526421
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399870.58775712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38281337
PAW double counting = 62001.07060730 -60380.76823520
entropy T*S EENTRO = 0.00263343
eigenvalues EBANDS = -2659.48525625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15339996 eV
energy without entropy = -417.15603339 energy(sigma->0) = -417.15427777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6642
total energy-change (2. order) :-0.8772301E-03 (-0.8530241E-06)
number of electron 674.0000016 magnetization 0.0086332
augmentation part 200.1561207 magnetization 0.0095249
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.271651 electrons x Angstroem
Tr[quadrupol] -14399.345544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002159 eV
added-field ion interaction 26.807534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79420E-03 rms(broyden)= 0.79384E-03
rms(prec ) = 0.87750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
7.5766 2.8648 2.8648 2.5645 2.5645 2.4686 2.4686 1.5583 1.4142 1.0073
1.0073 0.7994 0.7994 0.9322 0.9322 0.7567 0.7567 0.6768 0.4950 0.4950
0.5338 0.0729 0.4668 0.3894 0.3894 0.3671 0.1618 0.1682 0.1764 0.1720
0.3337 0.3040 0.3040 0.3068 0.2218 0.2396 0.2429 0.2451 0.2451 0.2685
0.2726 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.45755577
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399870.38004592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38071242
PAW double counting = 62000.76210347 -60380.45865876
entropy T*S EENTRO = 0.00263798
eigenvalues EBANDS = -2659.67511245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15427719 eV
energy without entropy = -417.15691517 energy(sigma->0) = -417.15515652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6223
total energy-change (2. order) :-0.4016714E-03 (-0.5983789E-06)
number of electron 674.0000016 magnetization 0.0067762
augmentation part 200.1562963 magnetization 0.0060101
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.275713 electrons x Angstroem
Tr[quadrupol] -14398.709066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002224 eV
added-field ion interaction 14.868949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28091E-02 rms(broyden)= 0.28089E-02
rms(prec ) = 0.41063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
7.8958 2.8469 2.8469 2.9562 2.9562 2.6253 2.3342 1.5749 1.3862 1.0456
1.0456 0.8190 0.8190 0.9265 0.8356 0.8356 0.7630 0.6744 0.6744 0.0444
0.5158 0.5158 0.4727 0.3910 0.3910 0.1618 0.1685 0.1709 0.1762 0.3684
0.3459 0.2237 0.2237 0.3127 0.3127 0.3004 0.3154 0.2787 0.2685 0.2565
0.2462 0.2436 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.51890587
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399870.13693111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38000924
PAW double counting = 62000.75263555 -60380.44884986
entropy T*S EENTRO = 0.00265015
eigenvalues EBANDS = -2647.97962902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15467886 eV
energy without entropy = -417.15732901 energy(sigma->0) = -417.15556225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) :-0.2017449E-03 (-0.3340570E-06)
number of electron 674.0000016 magnetization 0.0032831
augmentation part 200.1563066 magnetization 0.0027635
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.275417 electrons x Angstroem
Tr[quadrupol] -14398.402168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002219 eV
added-field ion interaction 9.100780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51328E-03 rms(broyden)= 0.51249E-03
rms(prec ) = 0.69088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
9.1165 2.9293 2.9293 3.2281 3.2281 2.6664 2.3126 1.5915 1.4585 1.0325
1.0325 0.8125 0.8125 0.9212 0.9212 0.8462 0.7946 0.7695 0.0303 0.6166
0.6166 0.5086 0.5086 0.4776 0.3991 0.1617 0.1685 0.1709 0.1762 0.3805
0.3677 0.2030 0.3442 0.3127 0.3127 0.3107 0.2974 0.2285 0.2705 0.2658
0.2559 0.2464 0.2426 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.75074193
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399869.84852271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37955868
PAW double counting = 62000.78395009 -60380.47999384
entropy T*S EENTRO = 0.00264528
eigenvalues EBANDS = -2642.49979036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15488061 eV
energy without entropy = -417.15752589 energy(sigma->0) = -417.15576237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6323
total energy-change (2. order) :-0.2531792E-03 (-0.5656036E-06)
number of electron 674.0000016 magnetization -0.0073239
augmentation part 200.1563252 magnetization -0.0075774
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.273820 electrons x Angstroem
Tr[quadrupol] -14398.346394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002194 eV
added-field ion interaction 8.231033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21930E-02 rms(broyden)= 0.21928E-02
rms(prec ) = 0.32074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
10.2575 5.4306 2.7480 2.7480 2.3782 2.0886 1.5459 1.3613 0.8450 0.8450
0.9309 0.9309 0.9304 0.8206 0.8206 0.8386 0.0100 0.6002 0.6002 0.5830
0.5215 0.4049 0.4049 0.4037 0.1616 0.1686 0.1763 0.3685 0.3377 0.2104
0.3101 0.3101 0.3016 0.3016 0.2233 0.2715 0.2570 0.2464 0.2419 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.88102012
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399869.60535760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37924902
PAW double counting = 62000.79295210 -60380.48927731
entropy T*S EENTRO = 0.00263917
eigenvalues EBANDS = -2641.87288961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15513379 eV
energy without entropy = -417.15777296 energy(sigma->0) = -417.15601351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4345
total energy-change (2. order) :-0.1758153E-03 (-0.2590011E-06)
number of electron 674.0000016 magnetization -0.0010129
augmentation part 200.1564620 magnetization 0.0009295
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.273318 electrons x Angstroem
Tr[quadrupol] -14398.307272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002185 eV
added-field ion interaction 7.400466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17285E-02 rms(broyden)= 0.17284E-02
rms(prec ) = 0.24904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
10.4647 5.5841 2.7451 2.7451 2.1811 2.1811 1.5399 1.3639 0.8658 0.8658
0.9511 0.9511 0.9210 0.8227 0.8227 0.8333 0.0124 0.6090 0.6090 0.5781
0.5781 0.4756 0.4110 0.4110 0.3946 0.3711 0.1616 0.1685 0.1762 0.2088
0.2088 0.3377 0.3139 0.3039 0.3039 0.2810 0.2705 0.2414 0.2452 0.2452
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.05046115
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399869.59195948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37887642
PAW double counting = 62000.73568234 -60380.43270020
entropy T*S EENTRO = 0.00263949
eigenvalues EBANDS = -2641.05483963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15530960 eV
energy without entropy = -417.15794909 energy(sigma->0) = -417.15618943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3023
total energy-change (2. order) :-0.5374946E-05 (-0.5105399E-07)
number of electron 674.0000016 magnetization -0.0010129
augmentation part 200.1564620 magnetization 0.0009295
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.273184 electrons x Angstroem
Tr[quadrupol] -14398.308885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002183 eV
added-field ion interaction 7.396847 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.04684429
Ewald energy TEWEN = 350054.80589700
-Hartree energ DENC = -399869.63866948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37906460
PAW double counting = 62000.79881381 -60380.49595275
entropy T*S EENTRO = 0.00264106
eigenvalues EBANDS = -2641.00458682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15531498 eV
energy without entropy = -417.15795604 energy(sigma->0) = -417.15619533
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0330 2 -74.0316 3 -74.0337 4 -74.0305 5 -74.0279
6 -74.0127 7 -74.0308 8 -74.0278 9 -74.0140 10 -74.0287
11 -74.0312 12 -74.0297 13 -74.0135 14 -74.0278 15 -74.0279
16 -74.0131 17 -74.5368 18 -74.5293 19 -74.5366 20 -74.5198
21 -74.5351 22 -74.5205 23 -74.5306 24 -74.5005 25 -74.5360
26 -74.5382 27 -74.5222 28 -74.5076 29 -74.5509 30 -74.5461
31 -74.5036 32 -74.5469 33 -74.4994 34 -74.4921 35 -74.5133
36 -74.5043 37 -74.5020 38 -74.5072 39 -74.5080 40 -74.5018
41 -74.5021 42 -74.5105 43 -74.5081 44 -74.5073 45 -74.5058
46 -74.5114 47 -74.5078 48 -74.4998 49 -74.0422 50 -73.9767
51 -74.3126 52 -73.9844 53 -73.9789 54 -73.9983 55 -73.9731
56 -74.0139 57 -73.9777 58 -73.9783 59 -73.9944 60 -74.0081
61 -74.0072 62 -73.9923 63 -74.0145 64 -74.0069 65 -41.5998
66 -41.4465 67 -40.1604 68 -40.8209 69 -78.2867 70 -77.3694
71 -75.7283 72 -75.8116 73 -94.1572
E-fermi : -0.3389 XC(G=0): -5.1447 alpha+bet : -5.3728
Fermi energy: -0.3389189630
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.3181 1.00000
3 -21.7197 1.00000
4 -20.1293 1.00000
5 -10.5846 1.00000
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7 -9.9677 1.00000
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319 -0.4777 1.00031
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321 -0.4682 1.00078
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325 -0.3132 0.12262
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327 -0.2980 0.00564
328 -0.2966 -0.00114
329 -0.2941 -0.01066
330 -0.2937 -0.01229
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332 -0.2881 -0.02683
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355 0.2242 -0.00000
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372 2.0291 0.00000
373 2.0383 0.00000
374 2.0513 0.00000
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384 2.2824 0.00000
385 2.3682 0.00000
386 2.3847 0.00000
387 2.4046 0.00000
388 2.4360 0.00000
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390 2.7378 0.00000
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395 3.3751 0.00000
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397 3.4763 0.00000
398 4.0730 0.00000
399 4.1711 0.00000
400 4.2478 0.00000
401 4.3488 0.00000
402 4.3742 0.00000
403 4.4409 0.00000
404 4.6472 0.00000
405 5.1099 0.00000
406 5.1682 0.00000
407 5.1906 0.00000
408 5.2090 0.00000
409 5.2349 0.00000
410 5.2486 0.00000
411 5.2549 0.00000
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427 6.3063 0.00000
428 6.3623 0.00000
429 6.3793 0.00000
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431 6.6874 0.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67968
E6 (eV) : -19.9080
E8 (eV) : -17.7717
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385643.57845384868.09273************ -198.37320 352.21405 165.00739
Hartree395772.24588395173.83591************ -76.38492 232.00496 188.75796
E(xc) -2991.54207 -2992.28759 -3010.84950 -0.51172 0.47102 -0.17104
Local ************************799358.96767 247.38729 -576.64473 -364.15899
n-local 312.25142 310.91345 249.99177 -0.28679 0.51244 -0.81809
augment 3336.13356 3337.36505 3448.73529 1.37051 -0.91278 0.67396
Kinetic 9857.90293 9864.26422 10168.57505 27.67058 -8.19160 11.89128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64985 -39.58464 -26.57258 -0.00034 -0.01889 -0.03430
-------------------------------------------------------------------------------------
Total -63.69527 -63.92181 9.36305 0.87140 -0.56553 1.14816
in kB -32.99778 -33.11514 4.85059 0.45143 -0.29298 0.59481
external pressure = -20.42 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.442E+00 -.285E+00 0.287E+04 -.461E+00 0.299E+00 -.287E+04 0.196E-01 0.144E-02 -.120E+01 0.814E-03 0.511E-03 -.283E-01
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0.213E+00 0.110E+00 0.287E+04 -.211E+00 -.126E+00 -.287E+04 0.103E-01 0.152E-01 -.119E+01 -.238E-04 -.578E-03 -.277E-01
0.543E+00 0.447E+00 0.287E+04 -.516E+00 -.441E+00 -.287E+04 -.160E-01 -.120E-01 -.120E+01 -.984E-03 -.533E-03 -.280E-01
0.817E+00 0.169E+00 0.287E+04 -.816E+00 -.162E+00 -.287E+04 -.367E-02 -.246E-02 -.113E+01 -.233E-03 -.162E-02 -.289E-01
0.582E+00 0.212E+00 0.105E+04 -.586E+00 -.230E+00 -.105E+04 -.199E-02 -.122E-01 -.225E+00 -.312E-03 0.109E-02 -.887E-01
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0.193E+01 0.744E+00 0.105E+04 -.192E+01 -.754E+00 -.105E+04 0.484E-01 -.382E-01 -.664E-01 -.668E-03 -.178E-02 -.884E-01
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0.409E+01 0.105E+02 -.777E+03 -.409E+01 -.105E+02 0.777E+03 -.331E-02 -.332E-02 0.443E+00 -.685E-03 0.358E-03 -.875E-01
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-.593E+01 -.115E+02 -.751E+03 0.590E+01 0.115E+02 0.751E+03 0.188E-01 -.888E-02 0.418E+00 0.572E-03 -.447E-03 -.868E-01
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-.513E+01 -.805E+01 -.784E+03 0.513E+01 0.803E+01 0.784E+03 -.108E-01 0.246E-01 0.457E+00 -.128E-02 0.115E-02 -.874E-01
0.167E+01 0.113E+01 -.783E+03 -.170E+01 -.109E+01 0.783E+03 0.343E-01 -.350E-01 0.527E+00 -.226E-02 0.632E-03 -.888E-01
0.104E+01 -.126E+02 -.774E+03 -.111E+01 0.126E+02 0.774E+03 0.619E-01 -.121E-01 0.551E+00 -.243E-03 0.275E-02 -.872E-01
-.398E+01 0.394E+01 -.792E+03 0.397E+01 -.395E+01 0.792E+03 0.144E-01 0.102E-01 0.381E+00 0.767E-03 0.142E-02 -.870E-01
-.380E+02 0.203E+02 -.243E+04 0.385E+02 -.204E+02 0.243E+04 -.507E+00 0.591E-01 0.717E+00 0.190E-02 -.144E-02 -.283E-01
0.449E+01 0.773E+02 -.256E+04 -.429E+01 -.776E+02 0.256E+04 -.208E+00 0.363E+00 0.969E+00 0.156E-02 -.586E-03 -.264E-01
0.584E+02 0.189E+02 -.244E+04 -.585E+02 -.190E+02 0.244E+04 0.118E+00 0.104E+00 0.197E+01 -.214E-03 -.343E-03 -.237E-01
-.312E+02 0.519E+02 -.260E+04 0.312E+02 -.519E+02 0.260E+04 -.146E-02 0.211E-01 0.693E+00 0.133E-02 -.134E-03 -.268E-01
0.105E+02 -.808E+02 -.253E+04 -.103E+02 0.812E+02 0.253E+04 -.195E+00 -.413E+00 0.803E+00 -.121E-03 0.138E-02 -.266E-01
0.484E+01 -.211E+02 -.263E+04 -.485E+01 0.211E+02 0.263E+04 0.171E-01 0.159E-01 0.925E+00 -.205E-03 0.185E-02 -.261E-01
0.420E+02 -.468E+02 -.259E+04 -.421E+02 0.470E+02 0.259E+04 0.146E+00 -.252E+00 0.728E+00 -.276E-03 0.109E-02 -.251E-01
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.801E-02 0.236E-01 0.939E+00 0.124E-02 0.123E-02 -.250E-01
0.319E+02 0.402E+02 -.260E+04 -.321E+02 -.405E+02 0.260E+04 0.209E+00 0.384E+00 0.120E+01 -.130E-02 -.342E-03 -.262E-01
0.352E+02 0.667E+01 -.260E+04 -.356E+02 -.666E+01 0.259E+04 0.396E+00 -.207E-01 0.105E+01 -.216E-02 -.905E-03 -.258E-01
-.616E+01 0.163E+02 -.263E+04 0.615E+01 -.163E+02 0.263E+04 0.157E-02 -.609E-02 0.973E+00 -.160E-02 0.404E-03 -.271E-01
-.518E+02 0.983E+01 -.258E+04 0.519E+02 -.982E+01 0.258E+04 -.601E-01 -.594E-02 0.827E+00 0.483E-03 -.164E-02 -.266E-01
-.545E+01 0.257E+01 -.263E+04 0.545E+01 -.264E+01 0.263E+04 -.346E-02 0.700E-01 0.982E+00 0.736E-04 0.271E-03 -.250E-01
-.432E+02 -.549E+02 -.257E+04 0.432E+02 0.549E+02 0.257E+04 -.604E-02 0.223E-01 0.575E+00 0.611E-03 -.592E-03 -.256E-01
-.814E+00 -.311E+02 -.262E+04 0.841E+00 0.310E+02 0.262E+04 -.241E-01 0.283E-01 0.950E+00 -.111E-02 0.897E-03 -.263E-01
-.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.378E-01 -.196E-02 0.976E+00 -.198E-03 -.110E-02 -.246E-01
-.436E+02 0.922E+02 -.268E+03 0.474E+02 -.996E+02 0.266E+03 -.358E+01 0.721E+01 0.177E+01 0.132E-03 -.238E-03 0.228E-02
-.448E+02 -.652E+02 -.243E+03 0.488E+02 0.715E+02 0.238E+03 -.360E+01 -.570E+01 0.485E+01 0.139E-03 0.895E-04 0.223E-02
-.362E+02 0.666E+00 -.315E+03 0.430E+02 -.218E+00 0.317E+03 -.698E+01 -.417E+00 -.201E+01 0.290E-03 -.266E-04 0.247E-02
0.565E+02 -.764E+02 -.326E+03 -.604E+02 0.835E+02 0.328E+03 0.388E+01 -.707E+01 -.168E+01 -.355E-03 0.408E-03 0.248E-02
0.861E+01 0.314E+02 -.166E+04 -.373E+02 -.250E+02 0.169E+04 0.279E+02 -.662E+01 -.264E+02 0.407E-03 -.372E-03 0.143E-01
0.139E+03 0.638E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.592E+01 -.110E-02 -.550E-03 0.159E-01
-.324E+03 0.362E+02 -.145E+04 0.373E+03 -.399E+02 0.145E+04 -.486E+02 0.428E+01 0.503E+01 0.522E-03 -.454E-03 0.130E-01
0.132E+03 -.228E+03 -.143E+04 -.152E+03 0.265E+03 0.145E+04 0.213E+02 -.368E+02 -.221E+02 -.711E-03 0.208E-03 0.136E-01
0.992E+02 0.141E+03 -.146E+04 -.105E+03 -.152E+03 0.146E+04 0.529E+01 0.991E+01 -.139E+01 -.216E-03 -.404E-03 0.134E-01
-----------------------------------------------------------------------------------------------
-.120E+02 -.215E+01 0.399E+02 0.000E+00 -.284E-13 -.796E-11 0.120E+02 0.215E+01 -.363E+02 -.843E-03 -.134E-02 -.357E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08750 6.40125 29.05127 -0.008026 0.007713 -0.217721
9.70159 8.80172 29.05130 -0.001700 -0.003974 -0.219749
8.31570 6.40122 29.05136 0.005179 0.007450 -0.215497
6.92990 8.80161 29.05142 -0.002427 0.004349 -0.250940
12.47317 4.00085 29.05084 -0.012289 -0.004415 -0.210593
11.08723 1.60032 29.05116 -0.025156 -0.007701 -0.253011
9.70157 4.00096 29.05134 -0.002784 -0.002012 -0.248961
2.77220 1.60036 29.05092 -0.011517 -0.000942 -0.213132
15.24508 8.80182 29.05128 -0.003177 0.025690 -0.244783
13.85921 6.40146 29.05097 -0.005527 0.018046 -0.211967
12.47331 8.80165 29.05126 0.000050 0.005239 -0.246800
5.54405 6.40138 29.05116 0.001114 0.015338 -0.210017
8.31588 1.60041 29.05125 0.019245 -0.008147 -0.251246
6.93002 4.00087 29.05113 0.011651 -0.001261 -0.210796
5.54417 1.60043 29.05097 0.009984 -0.007025 -0.211542
4.15823 4.00091 29.05085 -0.003117 0.002465 -0.234279
12.47312 7.20129 2.26482 -0.006308 -0.028935 0.184889
11.08737 4.80119 2.26482 0.016850 0.008305 0.177212
9.70150 7.20134 2.26494 0.002776 -0.010126 0.236812
2.77254 4.80070 2.26515 0.052206 -0.049391 0.315872
5.54384 0.00021 2.26477 -0.020173 -0.007439 0.179330
4.15795 2.40105 2.26504 -0.023677 0.051393 0.294160
2.77228 0.00017 2.26480 0.021518 0.000818 0.166244
1.38663 2.40077 2.26489 0.096854 0.046148 0.248782
8.31569 4.80123 2.26491 0.007893 0.015320 0.166274
6.92995 7.20131 2.26485 0.016181 -0.003565 0.172464
5.54348 4.80076 2.26527 -0.059859 -0.037246 0.269012
4.15806 7.20098 2.26505 -0.002290 -0.086338 0.209677
9.70152 2.40028 2.26478 0.024555 -0.032324 0.173934
8.31586 0.00036 2.26487 0.018205 0.011893 0.175652
6.92954 2.40073 2.26499 -0.070789 0.024769 0.202944
0.00022 0.00030 2.26493 -0.001105 0.016179 0.161234
5.53419 3.19827 4.53407 0.003281 0.004584 0.022454
4.16019 5.58838 4.53994 0.002118 -0.001779 0.030778
2.78532 3.20205 4.54780 0.001209 0.001695 0.025958
12.47392 5.59696 4.52169 0.003805 -0.004773 0.044028
6.93598 0.79641 4.51535 -0.001491 0.006758 0.046017
11.09171 7.99613 4.51967 0.006698 0.007369 0.036023
4.15947 0.79111 4.51915 0.001370 0.010999 0.046377
13.86434 7.99718 4.51457 0.001866 -0.000147 0.046232
9.70312 5.59351 4.52319 0.001521 -0.009919 0.034089
8.32237 3.18933 4.50934 -0.007007 0.000047 0.048764
6.93436 5.60026 4.51592 -0.006388 -0.010767 0.046379
11.09240 3.19324 4.51501 -0.001253 -0.002041 0.048450
8.31637 7.99593 4.52114 -0.008748 0.007038 0.036456
1.38626 0.79741 4.51457 -0.000989 0.004851 0.042727
5.54249 8.00005 4.51244 -0.003456 -0.001703 0.048051
9.70407 0.79460 4.52609 0.001734 0.005661 0.036436
6.95814 3.98617 6.78258 -0.010539 0.012815 0.023870
5.55725 1.56489 6.81282 -0.008783 0.020128 -0.002091
4.16029 3.98146 6.88460 0.012882 -0.006577 -0.156293
8.32353 1.58481 6.83342 0.000665 0.006297 -0.014577
5.55978 6.40898 6.81130 -0.005522 -0.028265 0.006422
15.24882 8.79104 6.82683 0.003903 0.008212 -0.026197
13.85162 6.40502 6.81969 0.008721 -0.015619 -0.013780
12.47932 8.78771 6.82396 -0.003948 -0.000435 -0.027501
2.76654 1.56608 6.81528 0.010990 0.018981 -0.005649
12.45494 3.99089 6.81958 0.020443 -0.002091 -0.014636
11.08984 1.58748 6.82619 -0.008053 -0.004621 -0.019938
9.70913 3.98798 6.82857 -0.010238 0.003476 -0.021990
9.70584 8.78240 6.82513 -0.004941 0.001220 -0.025892
8.32397 6.39113 6.83699 -0.008150 -0.009789 -0.001770
6.93333 8.78827 6.82339 0.002280 -0.002644 -0.028622
11.08749 6.39089 6.82770 -0.001473 -0.001355 -0.026234
7.21420 3.38333 9.61560 0.176011 -0.179652 -0.052166
7.21037 4.88788 9.25480 0.398271 0.540774 -0.697589
5.18050 4.13827 9.39340 -0.176605 0.032406 -0.093306
3.78409 4.90137 9.32105 0.007535 -0.036788 0.042320
6.77707 4.23340 9.83340 -0.786834 -0.288524 -1.803474
4.22021 4.04884 9.11668 -0.204986 0.009123 0.071752
8.47942 4.46512 11.72728 0.155631 0.542593 0.156511
6.43140 5.72259 12.52904 0.623349 -0.168573 -0.900276
7.03566 4.54552 11.88972 -0.229215 -0.439233 3.308425
-----------------------------------------------------------------------------------
total drift: 0.000224 0.000174 0.012459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8349995955 eV
energy without entropy= -454.8376406561 energy(sigma->0) = -454.83587995
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.203 7.798
2 0.377 0.218 7.203 7.798
3 0.377 0.218 7.203 7.798
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.377 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.198 7.840
21 0.367 0.277 7.199 7.843
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.276 7.202 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.202 7.845
32 0.367 0.278 7.197 7.842
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.271 7.199 7.835
42 0.366 0.273 7.199 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.223 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.202 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.209 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.216 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.204 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.201 7.792
65 1.148 0.616 0.352 2.116
66 1.157 0.646 0.358 2.161
67 1.139 0.712 0.335 2.186
68 1.165 0.620 0.348 2.133
69 0.148 0.645 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.154 0.625 0.000 0.780
72 0.155 0.620 0.000 0.776
73 0.527 0.687 0.111 1.326
--------------------------------------------------
tot 29.47 21.54 462.37 513.38
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 -0.000 -0.000 -0.000
50 -0.000 -0.000 -0.000 -0.000
51 -0.000 -0.000 -0.000 -0.000
52 -0.000 -0.000 -0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 -0.000 -0.000
55 -0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 -0.000 -0.000 -0.000 -0.000
58 -0.000 -0.000 -0.000 -0.000
59 -0.000 -0.000 -0.000 -0.000
60 -0.000 -0.000 -0.000 -0.000
61 -0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.000 0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 -0.000 0.000 -0.000
68 -0.000 0.000 0.000 -0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6291.241
User time (sec): 5091.817
System time (sec): 1199.424
Elapsed time (sec): 6294.884
Maximum memory used (kb): 220984.
Average memory used (kb): N/A
Minor page faults: 173678
Major page faults: 0
Voluntary context switches: 3623